ergo
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Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single box. More...
#include <string.h>
#include "integrals_2el_boxed.h"
#include "integrals_2el_utils.h"
#include "organize_distrs.h"
#include "pi.h"
#include "utilities.h"
Classes | |
struct | abcd_struct |
struct | point_3d_struct |
Macros | |
#define | set_abcd_list_item_macro(i, A, B, C, D, v, i1, i2) list[i].a = A; list[i].b = B; list[i].c = C; list[i].d = D; list[i].densValue = v; list[i].idx1 = i1; list[i].idx2 = i2; |
#define | NUMBER_OF_PARTS 1 |
Functions | |
static int | get_JK_contribs_from_2_interacting_boxes (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, int maxNoOfMonomials, ergo_real *J, ergo_real *K, const ergo_real *dens, const minimal_distr_struct *minimalDistrList_1, int noOfGroups_1, const distr_group_struct *groupList_1, const minimal_distr_struct *minimalDistrList_2, int noOfGroups_2, const distr_group_struct *groupList_2, const cluster_struct *clusterList_1, int nClusters_1, const cluster_struct *clusterList_2, int nClusters_2, const batch_struct *batchList_1, int nBatchs_1, const batch_struct *batchList_2, int nBatchs_2, const basis_func_pair_struct *basisFuncPairList_1, const basis_func_pair_struct *basisFuncPairList_2, int interactionWithSelf, ergo_real threshold, JK_contribs_buffer_struct *bufferStructPtr) |
int | compute_JK_single_box (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real *J, ergo_real *K, const ergo_real *dens, ergo_real threshold) |
Variables | |
static const int | HUGE_INTEGER_NUMBER = 2000000000 |
Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single box.
#define NUMBER_OF_PARTS 1 |
#define set_abcd_list_item_macro | ( | i, | |
A, | |||
B, | |||
C, | |||
D, | |||
v, | |||
i1, | |||
i2 | |||
) | list[i].a = A; list[i].b = B; list[i].c = C; list[i].d = D; list[i].densValue = v; list[i].idx1 = i1; list[i].idx2 = i2; |
int compute_JK_single_box | ( | const BasisInfoStruct & | basisInfo, |
const IntegralInfo & | integralInfo, | ||
ergo_real * | J, | ||
ergo_real * | K, | ||
const ergo_real * | dens, | ||
ergo_real | threshold | ||
) |
References allocate_buffers_needed_by_integral_code(), distr_org_struct::basisFuncPairList, distr_org_struct::batchList, distr_org_struct::clusterList, compute_extent_for_list_of_distributions(), do_output(), free_buffers_needed_by_integral_code(), get_JK_contribs_from_2_interacting_boxes(), get_list_of_labeled_distrs(), get_list_of_labeled_distrs_maxLimitingFactor(), get_max_abs_vector_element(), distr_org_struct::groupList, HUGE_INTEGER_NUMBER, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, distr_org_struct::minimalDistrList, IntegralInfo::monomial_info, monomial_info_struct::no_of_monomials_list, BasisInfoStruct::noOfBasisFuncs, NUMBER_OF_PARTS, distr_list_description_struct::org, organize_distributions(), and Util::TimeMeter::print().
Referenced by get_2e_matrices_and_energy_sparse_unrestricted().
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References abcd_struct::a, abcd_struct::b, minimal_distr_struct::basisFuncPairIndex, batch_struct::basisFuncPairListIndex, abcd_struct::c, distr_group_struct::centerCoords, batch_struct::clusterStartIndex, minimal_distr_struct::coeff, abcd_struct::d, distr_group_struct::distrCount, do_output(), distr_group_struct::exponent, get_related_integrals_h(), cluster_struct::groupStartIndex, basis_func_pair_struct::index_1, basis_func_pair_struct::index_2, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, distr_group_struct::maxAbsDmatElementGroup, distr_group_struct::maxLimitingFactorGroup, IntegralInfo::monomial_info, minimal_distr_struct::monomialIndex, cluster_struct::nmax, monomial_info_struct::no_of_monomials_list, batch_struct::noOfBasisFuncPairs, BasisInfoStruct::noOfBasisFuncs, batch_struct::noOfClusters, cluster_struct::noOfGroups, pitopow52, JK_contribs_buffer_struct::primitiveIntegralList, JK_contribs_buffer_struct::primitiveIntegralList_work, set_abcd_list_item_macro, distr_group_struct::startIndex, JK_contribs_buffer_struct::summedIntegralList, template_blas_fabs(), and template_blas_sqrt().
Referenced by compute_JK_single_box().
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Referenced by compute_JK_single_box().